mcell/mdl/testsuite/reactions/11-surf_properties_all_volume_molecules.mdl

/***************************************************************************
* Test 011: Combination of ALL_VOLUME_MOLECULES with surface properties
*            (REFLECTIVE/TRANSPARENT/ABSORPTIVE) 
*
*	Volume molecules are released inside a set of enclosed meshes.
*	Let some of the meshes be REFLECTIVE, or TRANSPARENT, or ABSORPTIVE.
*	This test check validity of ALL_VOLUME_MOLECULES statement 
*       in combination with REFLECTIVE/TRANSPARENT/ABSORPTIVE 
*       properties of meshes.
*       
*
* Author: Boris Kaminsky <[email protected]>
* Date: 2011-03-04
***************************************************************************/
basename = "11-surf_properties_all_volume_molecules"
countdir = "dat/" & basename & "/"

dt = 1e-6
TIME_STEP = dt
TIME_STEP_MAX = dt
ITERATIONS = 100   
SURFACE_GRID_DENSITY = 10000
boxdims = 0.13

VACANCY_SEARCH_DISTANCE = 1

DEFINE_MOLECULES
{
   A {DIFFUSION_CONSTANT_3D = 2e-7}  
   B {DIFFUSION_CONSTANT_3D = 2e-7}  
   C {D_3D = 2e-7}  
}


DEFINE_SURFACE_CLASS refl
{
   REFLECTIVE = ALL_VOLUME_MOLECULES; 
}

DEFINE_SURFACE_CLASS transp
{
    TRANSPARENT = ALL_VOLUME_MOLECULES; 
}

DEFINE_SURFACE_CLASS absorp
{
    ABSORPTIVE = ALL_VOLUME_MOLECULES;
}

box_outer BOX
{
   CORNERS = [-boxdims,-boxdims,-boxdims] , [boxdims,boxdims,boxdims]
   DEFINE_SURFACE_REGIONS
   {
      whole_mesh{
	ELEMENT_LIST = [ALL_ELEMENTS] 

        SURFACE_CLASS = refl 
      }
   }
}

box_inner_refl BOX
{
   CORNERS = [-0.11,-0.11,-0.11] , [0.11,0.11,0.11]
   DEFINE_SURFACE_REGIONS
   {
      whole_mesh{
	ELEMENT_LIST = [ALL_ELEMENTS] 

        SURFACE_CLASS = refl
      }
   }
}

box_inner_transp BOX
{
   CORNERS = [-0.11,-0.11,-0.11] , [0.11,0.11,0.11]
   DEFINE_SURFACE_REGIONS
   {
      whole_mesh{
	ELEMENT_LIST = [ALL_ELEMENTS] 

        SURFACE_CLASS = transp 
      }
   }
}

box_inner_absorp BOX
{
   CORNERS = [-0.11,-0.11,-0.11] , [0.11,0.11,0.11]
   DEFINE_SURFACE_REGIONS
   {
      whole_mesh{
	ELEMENT_LIST = [ALL_ELEMENTS] 

        SURFACE_CLASS = absorp
      }
   }
}


/* Starting X position for box placement */
x = 0
fuzz = 0.01
xleft = x - boxdims - fuzz

case1 OBJECT
{
  box_out OBJECT box_outer {}
  box_in OBJECT box_inner_refl {}
  A_release RELEASE_SITE {SHAPE = case1.box_in MOLECULE = A NUMBER_TO_RELEASE = 1000}
  B_release RELEASE_SITE {SHAPE = case1.box_in MOLECULE = B NUMBER_TO_RELEASE = 1000}
  C_release RELEASE_SITE {SHAPE = case1.box_in MOLECULE = C NUMBER_TO_RELEASE = 1000}
  TRANSLATE = [x,0,0]
}
x = x + 2*boxdims + fuzz

case2 OBJECT
{
  box_out OBJECT box_outer {}
  box_in OBJECT box_inner_transp {}
  A_release RELEASE_SITE {SHAPE = case2.box_in MOLECULE = A NUMBER_TO_RELEASE = 1000}
  B_release RELEASE_SITE {SHAPE = case2.box_in MOLECULE = B NUMBER_TO_RELEASE = 1000}
  C_release RELEASE_SITE {SHAPE = case2.box_in MOLECULE = C NUMBER_TO_RELEASE = 1000}
  TRANSLATE = [x,0,0]
}
x = x + 2*boxdims + fuzz

case3 OBJECT
{
  box_out OBJECT box_outer {}
  box_in OBJECT box_inner_absorp {}
  A_release RELEASE_SITE {SHAPE = case3.box_in MOLECULE = A NUMBER_TO_RELEASE = 1000}
  B_release RELEASE_SITE {SHAPE = case3.box_in MOLECULE = B NUMBER_TO_RELEASE = 1000}
  C_release RELEASE_SITE {SHAPE = case3.box_in MOLECULE = C NUMBER_TO_RELEASE = 1000}
  TRANSLATE = [x,0,0]
}
x = x + 2*boxdims + fuzz

xright = x + boxdims
PARTITION_X = [[xleft TO xright STEP 0.013]]
PARTITION_Y = [[-boxdims-fuzz TO boxdims+fuzz STEP 0.013]]
PARTITION_Z = [[-boxdims-fuzz TO boxdims+fuzz STEP 0.013]]



INSTANTIATE world OBJECT 
{
   b1 OBJECT case1 {}
   b2 OBJECT case2 {}
   b3 OBJECT case3 {}
}


REACTION_DATA_OUTPUT
{
   STEP = dt
   HEADER = "# "
   {
     (COUNT [A, world.b1.box_out] - COUNT [A, world.b1.box_in]): "A_diff",
     (COUNT [B, world.b1.box_out] - COUNT [B, world.b1.box_in]): "B_diff",
     (COUNT [C, world.b1.box_out] - COUNT [C, world.b1.box_in]): "C_diff"
   } => countdir & "refl.dat"
   {
     (COUNT [A, world.b2.box_out] - COUNT [A, world.b2.box_in]): "A_diff",
     (COUNT [B, world.b2.box_out] - COUNT [B, world.b2.box_in]): "B_diff",
     (COUNT [C, world.b2.box_out] - COUNT [C, world.b2.box_in]): "C_diff"
   } => countdir & "transp.dat"
   {
     (COUNT [A, world.b3.box_out] - COUNT [A, world.b3.box_in]): "A_diff",
     (COUNT [B, world.b3.box_out] - COUNT [B, world.b3.box_in]): "B_diff",
     (COUNT [C, world.b3.box_out] - COUNT [C, world.b3.box_in]): "C_diff"
   } => countdir & "absorp.dat"


}